data_2HT
# 
_chem_comp.id                                    2HT 
_chem_comp.name                                  3-methylbenzonitrile 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H7 N" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-11-19 
_chem_comp.pdbx_modified_date                    2009-03-06 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        117.148 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     2HT 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        3F88 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
2HT C24  C24  C 0 1 Y N N 30.372 101.085 16.672 1.458  0.483  -0.002 C24  2HT 1  
2HT C26  C26  C 0 1 Y N N 30.506 101.110 14.278 0.755  -1.812 0.000  C26  2HT 2  
2HT C28  C28  C 0 1 Y N N 30.677 103.160 15.505 -0.883 -0.054 -0.003 C28  2HT 3  
2HT N30  N30  N 0 1 N N N 31.056 105.554 15.458 -3.338 0.698  0.001  N30  2HT 4  
2HT C29  C29  C 0 1 N N N 30.852 104.419 15.496 -2.252 0.365  -0.001 C29  2HT 5  
2HT C27  C27  C 0 1 Y N N 30.658 102.483 14.303 -0.566 -1.415 0.003  C27  2HT 6  
2HT C25  C25  C 0 1 Y N N 30.360 100.424 15.457 1.765  -0.866 -0.002 C25  2HT 7  
2HT C31  C31  C 0 1 Y N N 30.545 102.469 16.691 0.141  0.894  0.001  C31  2HT 8  
2HT C23  C23  C 0 1 N N N 30.007 100.334 17.943 2.565  1.506  0.002  C23  2HT 9  
2HT H26  H26  H 0 1 N N N 30.502 100.580 13.337 1.001  -2.863 0.005  H26  2HT 10 
2HT H27  H27  H 0 1 N N N 30.762 103.029 13.377 -1.354 -2.154 0.005  H27  2HT 11 
2HT H25  H25  H 0 1 N N N 30.234 99.352  15.436 2.798  -1.182 -0.004 H25  2HT 12 
2HT H31  H31  H 0 1 N N N 30.575 102.998 17.632 -0.097 1.948  0.005  H31  2HT 13 
2HT H23  H23  H 0 1 N N N 29.919 99.260  17.722 2.833  1.748  1.030  H23  2HT 14 
2HT H23A H23A H 0 0 N N N 30.791 100.490 18.699 3.436  1.101  -0.514 H23A 2HT 15 
2HT H23B H23B H 0 0 N N N 29.047 100.709 18.327 2.228  2.408  -0.508 H23B 2HT 16 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
2HT C25 C24  DOUB Y N 1  
2HT C24 C31  SING N N 2  
2HT C24 C23  SING Y N 3  
2HT C26 C27  DOUB Y N 4  
2HT C26 C25  SING N N 5  
2HT C26 H26  SING Y N 6  
2HT C27 C28  SING N N 7  
2HT C29 C28  SING N N 8  
2HT C28 C31  DOUB Y N 9  
2HT N30 C29  TRIP N N 10 
2HT C27 H27  SING Y N 11 
2HT C25 H25  SING N N 12 
2HT C31 H31  SING N N 13 
2HT C23 H23  SING N N 14 
2HT C23 H23A SING N N 15 
2HT C23 H23B SING N N 16 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
2HT SMILES           ACDLabs              10.04 N#Cc1cccc(c1)C                               
2HT InChI            InChI                1.02b InChI=1/C8H7N/c1-7-3-2-4-8(5-7)6-9/h2-5H,1H3 
2HT InChIKey         InChI                1.02b BOHCMQZJWOGWTA-UHFFFAOYAY                    
2HT SMILES_CANONICAL CACTVS               3.341 Cc1cccc(c1)C#N                               
2HT SMILES           CACTVS               3.341 Cc1cccc(c1)C#N                               
2HT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1cccc(c1)C#N                               
2HT SMILES           "OpenEye OEToolkits" 1.5.0 Cc1cccc(c1)C#N                               
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
2HT "SYSTEMATIC NAME" ACDLabs              10.04 3-methylbenzonitrile 
2HT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 3-methylbenzonitrile 
# 
